4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid

C13H19NO4 — CID 106448425

IUPAC4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid
SMILESCC(C)COCCOc1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-9(2)8-17-5-6-18-12-7-10(14)3-4-11(12)13(15)16/h3-4,7,9H,5-6,8,14H2,1-2H3,(H,15,16)
InChIKeyHBSBVDOSRYDNGI-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.02
Rot. Bonds7

About 4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid

4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid (PubChem CID 106448425) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid
PubChem CID106448425
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid
SMILESCC(C)COCCOc1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-9(2)8-17-5-6-18-12-7-10(14)3-4-11(12)13(15)16/h3-4,7,9H,5-6,8,14H2,1-2H3,(H,15,16)
InChIKeyHBSBVDOSRYDNGI-UHFFFAOYSA-N
XLogP2.02
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131
4-amino-2-nonoxybenzoic acid
CID 106954713
4-amino-2-(3-methylsulfanylpropoxy)benzoic acid
CID 106954863
4-amino-2-[2-(diethylamino)ethoxy]benzoic acid
CID 56992725
benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid
CID 90762646
4-amino-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl chloride
CID 102159784
4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 106954839
4-amino-2-(3-oxobutanoyloxy)benzoic acid
CID 70599110
4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 114103852
4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid
CID 106954896
4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 106954921
4-amino-2-(2-cyclobutylethoxy)benzoic acid
CID 106203435

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid?
The IUPAC name of 4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid (CID 106448425) is 4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid.
What is the SMILES notation for 4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid?
The canonical SMILES for 4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid is CC(C)COCCOc1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid?
The InChIKey is HBSBVDOSRYDNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(2)8-17-5-6-18-12-7-10(14)3-4-11(12)13(15)16/h3-4,7,9H,5-6,8,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid?
4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid is sourced from PubChem (CID 106448425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).